USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 ASN : amide:sc= 0.0169 K(o=-1.9,f=-3) USER MOD Set 1.2: A 56 THR OG1 : rot 180:sc= -1.95 USER MOD Set 2.1: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 52 THR OG1 : rot -17:sc= 0.633 USER MOD Set 3.1: A 17 THR OG1 : rot -60:sc= -4.71! USER MOD Set 3.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 2 THR OG1 : rot 33:sc= 0.346 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 86:sc= 0.18 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -160:sc= -0.198 USER MOD Single : A 26 THR OG1 : rot 79:sc= -0.735 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.352 X(o=-0.35,f=-0.086) USER MOD Single : A 36 ASN : amide:sc= -1.18 K(o=-1.2,f=-2.6!) USER MOD Single : A 38 ASN : amide:sc= 0.597 K(o=0.6,f=-1.2) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 46 TYR OH : rot 180:sc= -2.93 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 13.994 -0.454 1.778 1.00 0.00 N ATOM 21 CA THR A 2 13.004 0.521 1.232 1.00 0.00 C ATOM 22 C THR A 2 11.669 0.386 1.966 1.00 0.00 C ATOM 23 O THR A 2 10.986 -0.614 1.849 1.00 0.00 O ATOM 24 CB THR A 2 12.847 0.146 -0.242 1.00 0.00 C ATOM 25 OG1 THR A 2 14.127 0.106 -0.857 1.00 0.00 O ATOM 26 CG2 THR A 2 11.973 1.186 -0.941 1.00 0.00 C ATOM 0 HA THR A 2 13.331 1.553 1.356 1.00 0.00 H new ATOM 0 HB THR A 2 12.376 -0.834 -0.322 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.794 -0.193 -0.205 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.860 0.920 -1.992 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.992 1.215 -0.467 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.442 2.167 -0.864 1.00 0.00 H new ATOM 34 N THR A 3 11.297 1.386 2.723 1.00 0.00 N ATOM 35 CA THR A 3 10.017 1.329 3.472 1.00 0.00 C ATOM 36 C THR A 3 8.900 2.014 2.678 1.00 0.00 C ATOM 37 O THR A 3 8.684 3.205 2.799 1.00 0.00 O ATOM 38 CB THR A 3 10.284 2.078 4.778 1.00 0.00 C ATOM 39 OG1 THR A 3 11.406 1.500 5.431 1.00 0.00 O ATOM 40 CG2 THR A 3 9.056 1.979 5.685 1.00 0.00 C ATOM 0 H THR A 3 11.833 2.244 2.852 1.00 0.00 H new ATOM 0 HA THR A 3 9.693 0.303 3.649 1.00 0.00 H new ATOM 0 HB THR A 3 10.489 3.127 4.562 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.580 1.979 6.268 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.247 2.513 6.616 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.196 2.422 5.183 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.849 0.931 5.904 1.00 0.00 H new ATOM 48 N PHE A 4 8.188 1.267 1.872 1.00 0.00 N ATOM 49 CA PHE A 4 7.078 1.870 1.072 1.00 0.00 C ATOM 50 C PHE A 4 5.923 2.263 1.999 1.00 0.00 C ATOM 51 O PHE A 4 5.935 1.956 3.176 1.00 0.00 O ATOM 52 CB PHE A 4 6.640 0.772 0.098 1.00 0.00 C ATOM 53 CG PHE A 4 7.750 0.497 -0.886 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.857 1.259 -2.056 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.671 -0.525 -0.628 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.887 0.998 -2.968 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.699 -0.786 -1.540 1.00 0.00 C ATOM 58 CZ PHE A 4 9.808 -0.025 -2.709 1.00 0.00 C ATOM 0 H PHE A 4 8.327 0.266 1.733 1.00 0.00 H new ATOM 0 HA PHE A 4 7.389 2.772 0.545 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.393 -0.137 0.646 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.739 1.080 -0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.146 2.047 -2.255 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.588 -1.112 0.275 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.971 1.585 -3.871 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.409 -1.575 -1.342 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.603 -0.226 -3.412 1.00 0.00 H new ATOM 68 N LYS A 5 4.932 2.944 1.480 1.00 0.00 N ATOM 69 CA LYS A 5 3.779 3.364 2.334 1.00 0.00 C ATOM 70 C LYS A 5 2.460 3.223 1.565 1.00 0.00 C ATOM 71 O LYS A 5 2.238 3.884 0.570 1.00 0.00 O ATOM 72 CB LYS A 5 4.055 4.832 2.668 1.00 0.00 C ATOM 73 CG LYS A 5 2.965 5.361 3.603 1.00 0.00 C ATOM 74 CD LYS A 5 3.298 6.797 4.012 1.00 0.00 C ATOM 75 CE LYS A 5 4.203 6.780 5.246 1.00 0.00 C ATOM 76 NZ LYS A 5 4.646 8.192 5.417 1.00 0.00 N ATOM 0 H LYS A 5 4.872 3.227 0.502 1.00 0.00 H new ATOM 0 HA LYS A 5 3.683 2.750 3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.032 4.930 3.141 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.082 5.424 1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.996 5.329 3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.890 4.728 4.487 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.794 7.314 3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.382 7.347 4.227 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.665 6.426 6.125 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.054 6.114 5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.271 8.262 6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.161 8.500 4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.815 8.802 5.558 1.00 0.00 H new ATOM 90 N LEU A 6 1.587 2.362 2.024 1.00 0.00 N ATOM 91 CA LEU A 6 0.280 2.166 1.329 1.00 0.00 C ATOM 92 C LEU A 6 -0.810 3.009 1.994 1.00 0.00 C ATOM 93 O LEU A 6 -1.200 2.746 3.117 1.00 0.00 O ATOM 94 CB LEU A 6 -0.038 0.673 1.513 1.00 0.00 C ATOM 95 CG LEU A 6 -0.870 0.072 0.343 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.868 -0.939 0.916 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.659 1.140 -0.441 1.00 0.00 C ATOM 0 H LEU A 6 1.725 1.785 2.853 1.00 0.00 H new ATOM 0 HA LEU A 6 0.325 2.463 0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.896 0.119 1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.585 0.537 2.446 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.168 -0.396 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.458 -1.368 0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.327 -1.733 1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.531 -0.437 1.621 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.220 0.662 -1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.350 1.648 0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.966 1.866 -0.865 1.00 0.00 H new ATOM 109 N ILE A 7 -1.322 4.006 1.310 1.00 0.00 N ATOM 110 CA ILE A 7 -2.405 4.841 1.914 1.00 0.00 C ATOM 111 C ILE A 7 -3.633 3.946 2.165 1.00 0.00 C ATOM 112 O ILE A 7 -3.649 2.797 1.760 1.00 0.00 O ATOM 113 CB ILE A 7 -2.671 5.972 0.885 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.100 7.239 1.628 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.762 5.588 -0.128 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.911 7.796 2.413 1.00 0.00 C ATOM 0 H ILE A 7 -1.038 4.274 0.368 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.145 5.279 2.878 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.747 6.142 0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.463 7.984 0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.924 7.015 2.305 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.914 6.410 -0.828 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.453 4.697 -0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.693 5.384 0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.215 8.699 2.943 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.569 7.052 3.132 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.100 8.035 1.725 1.00 0.00 H new ATOM 128 N ILE A 8 -4.647 4.447 2.825 1.00 0.00 N ATOM 129 CA ILE A 8 -5.846 3.594 3.085 1.00 0.00 C ATOM 130 C ILE A 8 -7.141 4.369 2.811 1.00 0.00 C ATOM 131 O ILE A 8 -7.886 4.682 3.720 1.00 0.00 O ATOM 132 CB ILE A 8 -5.750 3.202 4.566 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.431 2.460 4.823 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.923 2.286 4.926 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.280 2.168 6.320 1.00 0.00 C ATOM 0 H ILE A 8 -4.697 5.398 3.191 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.868 2.720 2.433 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.783 4.103 5.179 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.412 1.528 4.258 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.591 3.061 4.474 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.857 2.006 5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.862 2.810 4.748 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.886 1.388 4.309 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.342 1.641 6.495 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.279 3.106 6.875 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.112 1.549 6.656 1.00 0.00 H new ATOM 147 N ASN A 9 -7.430 4.654 1.564 1.00 0.00 N ATOM 148 CA ASN A 9 -8.697 5.379 1.242 1.00 0.00 C ATOM 149 C ASN A 9 -9.788 4.357 0.918 1.00 0.00 C ATOM 150 O ASN A 9 -10.457 4.443 -0.094 1.00 0.00 O ATOM 151 CB ASN A 9 -8.380 6.242 0.020 1.00 0.00 C ATOM 152 CG ASN A 9 -7.296 7.261 0.379 1.00 0.00 C ATOM 153 OD1 ASN A 9 -7.185 7.671 1.517 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.488 7.691 -0.551 1.00 0.00 N ATOM 0 H ASN A 9 -6.847 4.417 0.761 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.053 5.992 2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.044 5.613 -0.805 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.280 6.757 -0.318 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -5.763 8.371 -0.322 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.581 7.347 -1.507 1.00 0.00 H new ATOM 161 N GLY A 10 -9.955 3.382 1.774 1.00 0.00 N ATOM 162 CA GLY A 10 -10.983 2.330 1.536 1.00 0.00 C ATOM 163 C GLY A 10 -12.112 2.466 2.553 1.00 0.00 C ATOM 164 O GLY A 10 -11.923 2.981 3.638 1.00 0.00 O ATOM 0 H GLY A 10 -9.418 3.271 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.380 2.420 0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.529 1.342 1.614 1.00 0.00 H new ATOM 168 N LYS A 11 -13.282 1.990 2.214 1.00 0.00 N ATOM 169 CA LYS A 11 -14.430 2.070 3.166 1.00 0.00 C ATOM 170 C LYS A 11 -14.205 1.118 4.352 1.00 0.00 C ATOM 171 O LYS A 11 -14.910 1.179 5.342 1.00 0.00 O ATOM 172 CB LYS A 11 -15.665 1.648 2.359 1.00 0.00 C ATOM 173 CG LYS A 11 -15.464 0.241 1.782 1.00 0.00 C ATOM 174 CD LYS A 11 -16.803 -0.502 1.764 1.00 0.00 C ATOM 175 CE LYS A 11 -17.268 -0.773 3.202 1.00 0.00 C ATOM 176 NZ LYS A 11 -17.456 -2.249 3.280 1.00 0.00 N ATOM 0 H LYS A 11 -13.492 1.549 1.319 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.546 3.072 3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.549 1.665 2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.841 2.359 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.059 0.305 0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.739 -0.309 2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.551 0.090 1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.700 -1.442 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.528 -0.431 3.926 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.196 -0.246 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.774 -2.508 4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.171 -2.545 2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.555 -2.725 3.074 1.00 0.00 H new ATOM 190 N THR A 12 -13.232 0.237 4.260 1.00 0.00 N ATOM 191 CA THR A 12 -12.972 -0.713 5.380 1.00 0.00 C ATOM 192 C THR A 12 -12.033 -0.078 6.409 1.00 0.00 C ATOM 193 O THR A 12 -12.169 -0.299 7.598 1.00 0.00 O ATOM 194 CB THR A 12 -12.309 -1.925 4.724 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.019 -2.269 3.542 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.327 -3.107 5.694 1.00 0.00 C ATOM 0 H THR A 12 -12.611 0.139 3.457 1.00 0.00 H new ATOM 0 HA THR A 12 -13.884 -0.984 5.911 1.00 0.00 H new ATOM 0 HB THR A 12 -11.277 -1.682 4.471 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.681 -1.738 2.791 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.854 -3.970 5.225 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.782 -2.842 6.600 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.358 -3.352 5.949 1.00 0.00 H new ATOM 204 N LEU A 13 -11.080 0.706 5.963 1.00 0.00 N ATOM 205 CA LEU A 13 -10.134 1.350 6.927 1.00 0.00 C ATOM 206 C LEU A 13 -9.861 2.803 6.527 1.00 0.00 C ATOM 207 O LEU A 13 -10.471 3.330 5.618 1.00 0.00 O ATOM 208 CB LEU A 13 -8.853 0.520 6.840 1.00 0.00 C ATOM 209 CG LEU A 13 -8.963 -0.688 7.772 1.00 0.00 C ATOM 210 CD1 LEU A 13 -7.776 -1.625 7.537 1.00 0.00 C ATOM 211 CD2 LEU A 13 -8.953 -0.211 9.226 1.00 0.00 C ATOM 0 H LEU A 13 -10.918 0.926 4.980 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.538 1.376 7.939 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.691 0.188 5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.993 1.129 7.117 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.892 -1.220 7.568 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.855 -2.486 8.201 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.780 -1.965 6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.847 -1.093 7.741 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.031 -1.071 9.892 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.023 0.321 9.428 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.797 0.457 9.396 1.00 0.00 H new ATOM 223 N LYS A 14 -8.945 3.449 7.204 1.00 0.00 N ATOM 224 CA LYS A 14 -8.621 4.868 6.873 1.00 0.00 C ATOM 225 C LYS A 14 -7.288 5.272 7.509 1.00 0.00 C ATOM 226 O LYS A 14 -7.088 5.117 8.699 1.00 0.00 O ATOM 227 CB LYS A 14 -9.768 5.686 7.466 1.00 0.00 C ATOM 228 CG LYS A 14 -10.110 6.842 6.524 1.00 0.00 C ATOM 229 CD LYS A 14 -10.569 8.050 7.342 1.00 0.00 C ATOM 230 CE LYS A 14 -12.094 8.027 7.474 1.00 0.00 C ATOM 231 NZ LYS A 14 -12.377 8.731 8.756 1.00 0.00 N ATOM 0 H LYS A 14 -8.407 3.052 7.974 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.520 5.027 5.799 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.642 5.052 7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.485 6.072 8.445 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.239 7.106 5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.895 6.540 5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.107 8.031 8.329 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.249 8.973 6.858 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.571 8.530 6.633 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.474 7.006 7.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.404 8.757 8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.915 8.226 9.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.010 9.703 8.707 1.00 0.00 H new ATOM 245 N GLY A 15 -6.379 5.793 6.723 1.00 0.00 N ATOM 246 CA GLY A 15 -5.059 6.213 7.271 1.00 0.00 C ATOM 247 C GLY A 15 -3.940 5.752 6.335 1.00 0.00 C ATOM 248 O GLY A 15 -4.050 5.853 5.127 1.00 0.00 O ATOM 0 H GLY A 15 -6.498 5.945 5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.029 7.297 7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.914 5.786 8.264 1.00 0.00 H new ATOM 252 N GLU A 16 -2.864 5.250 6.885 1.00 0.00 N ATOM 253 CA GLU A 16 -1.727 4.781 6.035 1.00 0.00 C ATOM 254 C GLU A 16 -1.076 3.539 6.652 1.00 0.00 C ATOM 255 O GLU A 16 -1.407 3.136 7.751 1.00 0.00 O ATOM 256 CB GLU A 16 -0.737 5.953 6.002 1.00 0.00 C ATOM 257 CG GLU A 16 -0.303 6.314 7.427 1.00 0.00 C ATOM 258 CD GLU A 16 0.949 7.191 7.374 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.839 8.320 6.923 1.00 0.00 O ATOM 260 OE2 GLU A 16 1.997 6.720 7.785 1.00 0.00 O ATOM 0 H GLU A 16 -2.723 5.144 7.890 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.053 4.500 5.034 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.135 5.687 5.404 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.199 6.817 5.524 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.107 6.841 7.941 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.101 5.407 7.997 1.00 0.00 H new ATOM 267 N THR A 17 -0.150 2.936 5.950 1.00 0.00 N ATOM 268 CA THR A 17 0.533 1.721 6.485 1.00 0.00 C ATOM 269 C THR A 17 1.933 1.593 5.880 1.00 0.00 C ATOM 270 O THR A 17 2.162 1.961 4.743 1.00 0.00 O ATOM 271 CB THR A 17 -0.345 0.547 6.050 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.707 0.858 6.303 1.00 0.00 O ATOM 273 CG2 THR A 17 0.050 -0.705 6.835 1.00 0.00 C ATOM 0 H THR A 17 0.163 3.235 5.026 1.00 0.00 H new ATOM 0 HA THR A 17 0.655 1.760 7.567 1.00 0.00 H new ATOM 0 HB THR A 17 -0.206 0.363 4.985 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.833 1.021 7.261 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.576 -1.542 6.525 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.096 -0.942 6.639 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.088 -0.525 7.901 1.00 0.00 H new ATOM 281 N THR A 18 2.868 1.074 6.635 1.00 0.00 N ATOM 282 CA THR A 18 4.258 0.917 6.112 1.00 0.00 C ATOM 283 C THR A 18 4.781 -0.490 6.413 1.00 0.00 C ATOM 284 O THR A 18 4.171 -1.245 7.147 1.00 0.00 O ATOM 285 CB THR A 18 5.083 1.968 6.856 1.00 0.00 C ATOM 286 OG1 THR A 18 4.900 1.807 8.256 1.00 0.00 O ATOM 287 CG2 THR A 18 4.628 3.367 6.438 1.00 0.00 C ATOM 0 H THR A 18 2.728 0.752 7.593 1.00 0.00 H new ATOM 0 HA THR A 18 4.310 1.049 5.031 1.00 0.00 H new ATOM 0 HB THR A 18 6.138 1.843 6.610 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.429 2.479 8.734 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.217 4.115 6.969 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.769 3.490 5.364 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.573 3.495 6.683 1.00 0.00 H new ATOM 295 N THR A 19 5.906 -0.845 5.847 1.00 0.00 N ATOM 296 CA THR A 19 6.480 -2.203 6.091 1.00 0.00 C ATOM 297 C THR A 19 7.940 -2.251 5.626 1.00 0.00 C ATOM 298 O THR A 19 8.471 -1.277 5.128 1.00 0.00 O ATOM 299 CB THR A 19 5.611 -3.162 5.266 1.00 0.00 C ATOM 300 OG1 THR A 19 6.092 -4.489 5.429 1.00 0.00 O ATOM 301 CG2 THR A 19 5.662 -2.778 3.783 1.00 0.00 C ATOM 0 H THR A 19 6.454 -0.251 5.224 1.00 0.00 H new ATOM 0 HA THR A 19 6.478 -2.469 7.148 1.00 0.00 H new ATOM 0 HB THR A 19 4.580 -3.098 5.613 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.770 -5.047 4.690 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.042 -3.465 3.208 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.290 -1.761 3.657 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.691 -2.834 3.428 1.00 0.00 H new ATOM 309 N GLU A 20 8.587 -3.378 5.785 1.00 0.00 N ATOM 310 CA GLU A 20 10.013 -3.496 5.354 1.00 0.00 C ATOM 311 C GLU A 20 10.109 -4.298 4.053 1.00 0.00 C ATOM 312 O GLU A 20 10.023 -5.512 4.055 1.00 0.00 O ATOM 313 CB GLU A 20 10.711 -4.236 6.495 1.00 0.00 C ATOM 314 CG GLU A 20 11.267 -3.220 7.496 1.00 0.00 C ATOM 315 CD GLU A 20 11.689 -3.943 8.776 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.829 -4.526 9.415 1.00 0.00 O ATOM 317 OE2 GLU A 20 12.866 -3.901 9.096 1.00 0.00 O ATOM 0 H GLU A 20 8.188 -4.223 6.195 1.00 0.00 H new ATOM 0 HA GLU A 20 10.468 -2.525 5.160 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.009 -4.906 6.992 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.518 -4.855 6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.120 -2.697 7.063 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.512 -2.467 7.723 1.00 0.00 H new ATOM 324 N ALA A 21 10.286 -3.625 2.944 1.00 0.00 N ATOM 325 CA ALA A 21 10.390 -4.337 1.634 1.00 0.00 C ATOM 326 C ALA A 21 11.645 -3.884 0.885 1.00 0.00 C ATOM 327 O ALA A 21 11.943 -2.706 0.816 1.00 0.00 O ATOM 328 CB ALA A 21 9.133 -3.933 0.863 1.00 0.00 C ATOM 0 H ALA A 21 10.363 -2.609 2.890 1.00 0.00 H new ATOM 0 HA ALA A 21 10.465 -5.418 1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.134 -4.416 -0.114 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.249 -4.243 1.420 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.118 -2.851 0.732 1.00 0.00 H new ATOM 334 N VAL A 22 12.381 -4.810 0.323 1.00 0.00 N ATOM 335 CA VAL A 22 13.617 -4.443 -0.424 1.00 0.00 C ATOM 336 C VAL A 22 13.275 -3.520 -1.600 1.00 0.00 C ATOM 337 O VAL A 22 14.086 -2.720 -2.027 1.00 0.00 O ATOM 338 CB VAL A 22 14.194 -5.775 -0.918 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.542 -6.659 0.281 1.00 0.00 C ATOM 340 CG2 VAL A 22 13.176 -6.503 -1.804 1.00 0.00 C ATOM 0 H VAL A 22 12.175 -5.809 0.351 1.00 0.00 H new ATOM 0 HA VAL A 22 14.331 -3.901 0.196 1.00 0.00 H new ATOM 0 HB VAL A 22 15.092 -5.572 -1.502 1.00 0.00 H new ATOM 0 HG11 VAL A 22 14.952 -7.605 -0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 22 15.280 -6.153 0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.642 -6.849 0.866 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.601 -7.447 -2.147 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.270 -6.700 -1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 22 12.933 -5.881 -2.665 1.00 0.00 H new ATOM 350 N ASP A 23 12.075 -3.621 -2.120 1.00 0.00 N ATOM 351 CA ASP A 23 11.667 -2.748 -3.265 1.00 0.00 C ATOM 352 C ASP A 23 10.177 -2.933 -3.567 1.00 0.00 C ATOM 353 O ASP A 23 9.500 -3.719 -2.932 1.00 0.00 O ATOM 354 CB ASP A 23 12.523 -3.193 -4.461 1.00 0.00 C ATOM 355 CG ASP A 23 12.364 -4.701 -4.714 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.402 -5.275 -4.227 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.212 -5.256 -5.393 1.00 0.00 O ATOM 0 H ASP A 23 11.359 -4.273 -1.799 1.00 0.00 H new ATOM 0 HA ASP A 23 11.819 -1.692 -3.041 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.229 -2.637 -5.351 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.571 -2.960 -4.271 1.00 0.00 H new ATOM 362 N ALA A 24 9.662 -2.207 -4.530 1.00 0.00 N ATOM 363 CA ALA A 24 8.212 -2.324 -4.879 1.00 0.00 C ATOM 364 C ALA A 24 7.844 -3.779 -5.192 1.00 0.00 C ATOM 365 O ALA A 24 6.714 -4.194 -5.015 1.00 0.00 O ATOM 366 CB ALA A 24 8.024 -1.448 -6.121 1.00 0.00 C ATOM 0 H ALA A 24 10.186 -1.536 -5.091 1.00 0.00 H new ATOM 0 HA ALA A 24 7.572 -2.009 -4.054 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.981 -1.484 -6.437 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.297 -0.419 -5.885 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.660 -1.817 -6.926 1.00 0.00 H new ATOM 372 N ALA A 25 8.793 -4.551 -5.655 1.00 0.00 N ATOM 373 CA ALA A 25 8.510 -5.983 -5.982 1.00 0.00 C ATOM 374 C ALA A 25 8.108 -6.753 -4.718 1.00 0.00 C ATOM 375 O ALA A 25 7.441 -7.768 -4.789 1.00 0.00 O ATOM 376 CB ALA A 25 9.822 -6.534 -6.549 1.00 0.00 C ATOM 0 H ALA A 25 9.754 -4.252 -5.821 1.00 0.00 H new ATOM 0 HA ALA A 25 7.686 -6.083 -6.689 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.692 -7.584 -6.813 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.100 -5.968 -7.438 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.609 -6.443 -5.800 1.00 0.00 H new ATOM 382 N THR A 26 8.514 -6.281 -3.565 1.00 0.00 N ATOM 383 CA THR A 26 8.163 -6.985 -2.295 1.00 0.00 C ATOM 384 C THR A 26 7.118 -6.187 -1.506 1.00 0.00 C ATOM 385 O THR A 26 6.362 -6.742 -0.730 1.00 0.00 O ATOM 386 CB THR A 26 9.477 -7.064 -1.516 1.00 0.00 C ATOM 387 OG1 THR A 26 10.505 -7.541 -2.372 1.00 0.00 O ATOM 388 CG2 THR A 26 9.315 -8.016 -0.330 1.00 0.00 C ATOM 0 H THR A 26 9.074 -5.437 -3.450 1.00 0.00 H new ATOM 0 HA THR A 26 7.731 -7.969 -2.477 1.00 0.00 H new ATOM 0 HB THR A 26 9.741 -6.072 -1.148 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.817 -6.811 -2.947 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.252 -8.071 0.223 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.527 -7.648 0.327 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.050 -9.009 -0.694 1.00 0.00 H new ATOM 396 N ALA A 27 7.073 -4.892 -1.697 1.00 0.00 N ATOM 397 CA ALA A 27 6.078 -4.054 -0.954 1.00 0.00 C ATOM 398 C ALA A 27 4.659 -4.347 -1.450 1.00 0.00 C ATOM 399 O ALA A 27 3.752 -4.561 -0.668 1.00 0.00 O ATOM 400 CB ALA A 27 6.466 -2.601 -1.253 1.00 0.00 C ATOM 0 H ALA A 27 7.681 -4.378 -2.334 1.00 0.00 H new ATOM 0 HA ALA A 27 6.088 -4.262 0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.779 -1.928 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.482 -2.417 -0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.413 -2.424 -2.327 1.00 0.00 H new ATOM 406 N GLU A 28 4.464 -4.355 -2.744 1.00 0.00 N ATOM 407 CA GLU A 28 3.102 -4.631 -3.302 1.00 0.00 C ATOM 408 C GLU A 28 2.618 -6.017 -2.872 1.00 0.00 C ATOM 409 O GLU A 28 1.470 -6.194 -2.525 1.00 0.00 O ATOM 410 CB GLU A 28 3.271 -4.572 -4.822 1.00 0.00 C ATOM 411 CG GLU A 28 1.896 -4.615 -5.491 1.00 0.00 C ATOM 412 CD GLU A 28 2.033 -4.241 -6.968 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.579 -5.038 -7.713 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.590 -3.163 -7.329 1.00 0.00 O ATOM 0 H GLU A 28 5.189 -4.182 -3.440 1.00 0.00 H new ATOM 0 HA GLU A 28 2.363 -3.913 -2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.796 -3.660 -5.105 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.880 -5.409 -5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.465 -5.612 -5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.216 -3.925 -4.992 1.00 0.00 H new ATOM 421 N LYS A 29 3.483 -6.999 -2.892 1.00 0.00 N ATOM 422 CA LYS A 29 3.064 -8.378 -2.484 1.00 0.00 C ATOM 423 C LYS A 29 2.529 -8.376 -1.048 1.00 0.00 C ATOM 424 O LYS A 29 1.600 -9.091 -0.723 1.00 0.00 O ATOM 425 CB LYS A 29 4.329 -9.231 -2.580 1.00 0.00 C ATOM 426 CG LYS A 29 4.622 -9.550 -4.047 1.00 0.00 C ATOM 427 CD LYS A 29 5.723 -10.613 -4.132 1.00 0.00 C ATOM 428 CE LYS A 29 5.413 -11.585 -5.274 1.00 0.00 C ATOM 429 NZ LYS A 29 5.744 -12.933 -4.733 1.00 0.00 N ATOM 0 H LYS A 29 4.460 -6.908 -3.172 1.00 0.00 H new ATOM 0 HA LYS A 29 2.265 -8.762 -3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.172 -8.701 -2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.201 -10.154 -2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.718 -9.908 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.934 -8.646 -4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.689 -10.137 -4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.793 -11.155 -3.189 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.366 -11.525 -5.570 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.008 -11.358 -6.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.557 -13.654 -5.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.749 -12.963 -4.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.157 -13.125 -3.896 1.00 0.00 H new ATOM 443 N VAL A 30 3.111 -7.577 -0.189 1.00 0.00 N ATOM 444 CA VAL A 30 2.642 -7.525 1.229 1.00 0.00 C ATOM 445 C VAL A 30 1.464 -6.554 1.362 1.00 0.00 C ATOM 446 O VAL A 30 0.503 -6.828 2.056 1.00 0.00 O ATOM 447 CB VAL A 30 3.849 -7.026 2.033 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.483 -6.941 3.518 1.00 0.00 C ATOM 449 CG2 VAL A 30 5.019 -7.999 1.859 1.00 0.00 C ATOM 0 H VAL A 30 3.891 -6.958 -0.409 1.00 0.00 H new ATOM 0 HA VAL A 30 2.293 -8.495 1.584 1.00 0.00 H new ATOM 0 HB VAL A 30 4.135 -6.038 1.671 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.344 -6.586 4.085 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.652 -6.248 3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.193 -7.928 3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.876 -7.643 2.431 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.728 -8.986 2.218 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.287 -8.061 0.804 1.00 0.00 H new ATOM 459 N PHE A 31 1.534 -5.423 0.705 1.00 0.00 N ATOM 460 CA PHE A 31 0.418 -4.433 0.797 1.00 0.00 C ATOM 461 C PHE A 31 -0.801 -4.933 0.020 1.00 0.00 C ATOM 462 O PHE A 31 -1.926 -4.778 0.455 1.00 0.00 O ATOM 463 CB PHE A 31 0.967 -3.143 0.179 1.00 0.00 C ATOM 464 CG PHE A 31 1.797 -2.396 1.203 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.287 -2.152 2.487 1.00 0.00 C ATOM 466 CD2 PHE A 31 3.079 -1.944 0.866 1.00 0.00 C ATOM 467 CE1 PHE A 31 2.057 -1.461 3.428 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.849 -1.252 1.808 1.00 0.00 C ATOM 469 CZ PHE A 31 3.338 -1.011 3.089 1.00 0.00 C ATOM 0 H PHE A 31 2.314 -5.143 0.110 1.00 0.00 H new ATOM 0 HA PHE A 31 0.092 -4.277 1.825 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.575 -3.378 -0.694 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.145 -2.515 -0.164 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.298 -2.498 2.749 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.474 -2.130 -0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.663 -1.275 4.416 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.837 -0.904 1.547 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.933 -0.478 3.816 1.00 0.00 H new ATOM 479 N LYS A 32 -0.588 -5.544 -1.120 1.00 0.00 N ATOM 480 CA LYS A 32 -1.740 -6.068 -1.917 1.00 0.00 C ATOM 481 C LYS A 32 -2.475 -7.134 -1.098 1.00 0.00 C ATOM 482 O LYS A 32 -3.688 -7.132 -1.004 1.00 0.00 O ATOM 483 CB LYS A 32 -1.124 -6.685 -3.177 1.00 0.00 C ATOM 484 CG LYS A 32 -2.231 -7.243 -4.075 1.00 0.00 C ATOM 485 CD LYS A 32 -1.629 -7.686 -5.411 1.00 0.00 C ATOM 486 CE LYS A 32 -2.523 -8.752 -6.048 1.00 0.00 C ATOM 487 NZ LYS A 32 -1.580 -9.706 -6.696 1.00 0.00 N ATOM 0 H LYS A 32 0.332 -5.702 -1.532 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.460 -5.290 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.549 -5.933 -3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.431 -7.480 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.720 -8.086 -3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.996 -6.484 -4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.533 -6.831 -6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.626 -8.083 -5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.137 -9.251 -5.299 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.204 -8.313 -6.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.118 -10.468 -7.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.013 -9.204 -7.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.949 -10.113 -5.976 1.00 0.00 H new ATOM 501 N GLN A 33 -1.737 -8.031 -0.490 1.00 0.00 N ATOM 502 CA GLN A 33 -2.378 -9.092 0.347 1.00 0.00 C ATOM 503 C GLN A 33 -3.116 -8.439 1.513 1.00 0.00 C ATOM 504 O GLN A 33 -4.150 -8.902 1.955 1.00 0.00 O ATOM 505 CB GLN A 33 -1.224 -9.963 0.852 1.00 0.00 C ATOM 506 CG GLN A 33 -1.783 -11.152 1.638 1.00 0.00 C ATOM 507 CD GLN A 33 -2.446 -12.136 0.673 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.790 -12.994 0.116 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.729 -12.049 0.450 1.00 0.00 N ATOM 0 H GLN A 33 -0.719 -8.074 -0.537 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.105 -9.684 -0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.628 -10.318 0.011 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.561 -9.374 1.486 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -0.982 -11.648 2.186 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.507 -10.806 2.375 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.280 -11.329 0.917 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.181 -12.701 -0.191 1.00 0.00 H new ATOM 518 N TYR A 34 -2.589 -7.350 1.989 1.00 0.00 N ATOM 519 CA TYR A 34 -3.239 -6.612 3.113 1.00 0.00 C ATOM 520 C TYR A 34 -4.566 -6.021 2.608 1.00 0.00 C ATOM 521 O TYR A 34 -5.622 -6.281 3.155 1.00 0.00 O ATOM 522 CB TYR A 34 -2.208 -5.523 3.506 1.00 0.00 C ATOM 523 CG TYR A 34 -2.878 -4.291 4.082 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.270 -4.275 5.421 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.107 -3.175 3.268 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.894 -3.140 5.954 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.730 -2.040 3.797 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.125 -2.021 5.141 1.00 0.00 C ATOM 529 OH TYR A 34 -4.740 -0.902 5.665 1.00 0.00 O ATOM 0 H TYR A 34 -1.725 -6.931 1.646 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.487 -7.230 3.976 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.510 -5.931 4.236 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.624 -5.242 2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.092 -5.138 6.046 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.803 -3.191 2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.197 -3.127 6.991 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.906 -1.179 3.170 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.528 -0.829 6.619 1.00 0.00 H new ATOM 539 N ALA A 35 -4.506 -5.230 1.569 1.00 0.00 N ATOM 540 CA ALA A 35 -5.750 -4.614 1.015 1.00 0.00 C ATOM 541 C ALA A 35 -6.716 -5.706 0.547 1.00 0.00 C ATOM 542 O ALA A 35 -7.916 -5.597 0.716 1.00 0.00 O ATOM 543 CB ALA A 35 -5.283 -3.767 -0.170 1.00 0.00 C ATOM 0 H ALA A 35 -3.647 -4.983 1.078 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.280 -4.016 1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.143 -3.281 -0.631 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.581 -3.009 0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.792 -4.407 -0.903 1.00 0.00 H new ATOM 549 N ASN A 36 -6.200 -6.757 -0.042 1.00 0.00 N ATOM 550 CA ASN A 36 -7.079 -7.862 -0.529 1.00 0.00 C ATOM 551 C ASN A 36 -7.905 -8.441 0.625 1.00 0.00 C ATOM 552 O ASN A 36 -9.070 -8.756 0.467 1.00 0.00 O ATOM 553 CB ASN A 36 -6.127 -8.923 -1.089 1.00 0.00 C ATOM 554 CG ASN A 36 -5.972 -8.730 -2.599 1.00 0.00 C ATOM 555 OD1 ASN A 36 -6.843 -8.185 -3.247 1.00 0.00 O ATOM 556 ND2 ASN A 36 -4.891 -9.160 -3.190 1.00 0.00 N ATOM 0 H ASN A 36 -5.203 -6.896 -0.206 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.787 -7.513 -1.281 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.155 -8.848 -0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.513 -9.920 -0.878 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.777 -9.038 -4.196 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.160 -9.618 -2.646 1.00 0.00 H new ATOM 563 N ASP A 37 -7.307 -8.584 1.781 1.00 0.00 N ATOM 564 CA ASP A 37 -8.052 -9.144 2.951 1.00 0.00 C ATOM 565 C ASP A 37 -9.106 -8.144 3.432 1.00 0.00 C ATOM 566 O ASP A 37 -10.227 -8.510 3.734 1.00 0.00 O ATOM 567 CB ASP A 37 -6.994 -9.371 4.033 1.00 0.00 C ATOM 568 CG ASP A 37 -7.644 -10.024 5.254 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.514 -10.857 5.062 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.262 -9.680 6.360 1.00 0.00 O ATOM 0 H ASP A 37 -6.335 -8.337 1.966 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.577 -10.066 2.700 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.196 -10.007 3.649 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.537 -8.422 4.315 1.00 0.00 H new ATOM 575 N ASN A 38 -8.753 -6.886 3.504 1.00 0.00 N ATOM 576 CA ASN A 38 -9.731 -5.853 3.964 1.00 0.00 C ATOM 577 C ASN A 38 -10.743 -5.556 2.855 1.00 0.00 C ATOM 578 O ASN A 38 -11.874 -5.191 3.116 1.00 0.00 O ATOM 579 CB ASN A 38 -8.891 -4.613 4.271 1.00 0.00 C ATOM 580 CG ASN A 38 -8.126 -4.825 5.579 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.543 -4.362 6.622 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.016 -5.511 5.567 1.00 0.00 N ATOM 0 H ASN A 38 -7.828 -6.529 3.264 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.299 -6.182 4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.193 -4.423 3.456 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.534 -3.736 4.351 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.498 -5.659 6.433 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.666 -5.900 4.691 1.00 0.00 H new ATOM 589 N GLY A 39 -10.341 -5.711 1.618 1.00 0.00 N ATOM 590 CA GLY A 39 -11.272 -5.443 0.483 1.00 0.00 C ATOM 591 C GLY A 39 -11.017 -4.040 -0.069 1.00 0.00 C ATOM 592 O GLY A 39 -11.929 -3.244 -0.203 1.00 0.00 O ATOM 0 H GLY A 39 -9.405 -6.013 1.346 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.128 -6.185 -0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.305 -5.531 0.819 1.00 0.00 H new ATOM 596 N ILE A 40 -9.786 -3.731 -0.392 1.00 0.00 N ATOM 597 CA ILE A 40 -9.471 -2.377 -0.938 1.00 0.00 C ATOM 598 C ILE A 40 -9.118 -2.474 -2.427 1.00 0.00 C ATOM 599 O ILE A 40 -8.031 -2.115 -2.839 1.00 0.00 O ATOM 600 CB ILE A 40 -8.275 -1.878 -0.116 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.700 -1.751 1.353 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.817 -0.507 -0.638 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.500 -1.347 2.216 1.00 0.00 C ATOM 0 H ILE A 40 -8.987 -4.358 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.317 -1.694 -0.864 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.450 -2.585 -0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.492 -1.008 1.447 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.108 -2.699 1.705 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.968 -0.159 -0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.522 -0.596 -1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.636 0.207 -0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.813 -1.260 3.256 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.721 -2.105 2.134 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.111 -0.388 1.873 1.00 0.00 H new ATOM 615 N ASP A 41 -10.037 -2.934 -3.237 1.00 0.00 N ATOM 616 CA ASP A 41 -9.765 -3.028 -4.704 1.00 0.00 C ATOM 617 C ASP A 41 -10.046 -1.669 -5.351 1.00 0.00 C ATOM 618 O ASP A 41 -10.870 -1.548 -6.238 1.00 0.00 O ATOM 619 CB ASP A 41 -10.726 -4.103 -5.232 1.00 0.00 C ATOM 620 CG ASP A 41 -12.177 -3.697 -4.953 1.00 0.00 C ATOM 621 OD1 ASP A 41 -12.659 -3.997 -3.873 1.00 0.00 O ATOM 622 OD2 ASP A 41 -12.781 -3.093 -5.825 1.00 0.00 O ATOM 0 H ASP A 41 -10.963 -3.248 -2.947 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.731 -3.289 -4.928 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.578 -4.239 -6.303 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.510 -5.060 -4.756 1.00 0.00 H new ATOM 627 N GLY A 42 -9.375 -0.644 -4.891 1.00 0.00 N ATOM 628 CA GLY A 42 -9.598 0.720 -5.441 1.00 0.00 C ATOM 629 C GLY A 42 -8.703 0.953 -6.653 1.00 0.00 C ATOM 630 O GLY A 42 -8.530 0.089 -7.492 1.00 0.00 O ATOM 0 H GLY A 42 -8.676 -0.698 -4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.644 0.839 -5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.388 1.467 -4.676 1.00 0.00 H new ATOM 634 N GLU A 43 -8.127 2.122 -6.738 1.00 0.00 N ATOM 635 CA GLU A 43 -7.228 2.444 -7.873 1.00 0.00 C ATOM 636 C GLU A 43 -5.820 2.700 -7.346 1.00 0.00 C ATOM 637 O GLU A 43 -5.522 3.749 -6.805 1.00 0.00 O ATOM 638 CB GLU A 43 -7.815 3.698 -8.540 1.00 0.00 C ATOM 639 CG GLU A 43 -7.979 4.833 -7.514 1.00 0.00 C ATOM 640 CD GLU A 43 -9.464 5.169 -7.343 1.00 0.00 C ATOM 641 OE1 GLU A 43 -10.265 4.249 -7.364 1.00 0.00 O ATOM 642 OE2 GLU A 43 -9.773 6.340 -7.194 1.00 0.00 O ATOM 0 H GLU A 43 -8.245 2.874 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.159 1.628 -8.593 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.163 4.024 -9.350 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.781 3.461 -8.985 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.552 4.534 -6.557 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.433 5.716 -7.845 1.00 0.00 H new ATOM 649 N TRP A 44 -4.963 1.728 -7.475 1.00 0.00 N ATOM 650 CA TRP A 44 -3.581 1.871 -6.956 1.00 0.00 C ATOM 651 C TRP A 44 -2.749 2.836 -7.793 1.00 0.00 C ATOM 652 O TRP A 44 -2.840 2.882 -9.005 1.00 0.00 O ATOM 653 CB TRP A 44 -2.984 0.470 -7.009 1.00 0.00 C ATOM 654 CG TRP A 44 -3.609 -0.353 -5.936 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.868 -0.847 -5.972 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.038 -0.769 -4.665 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.102 -1.549 -4.803 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.003 -1.529 -3.967 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.785 -0.566 -4.056 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.738 -2.067 -2.710 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.515 -1.108 -2.789 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.491 -1.857 -2.118 1.00 0.00 C ATOM 0 H TRP A 44 -5.165 0.834 -7.922 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.587 2.284 -5.947 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.163 0.019 -7.985 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.904 0.514 -6.872 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.573 -0.715 -6.779 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.979 -2.023 -4.585 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.027 0.010 -4.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.493 -2.643 -2.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.551 -0.947 -2.330 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.279 -2.272 -1.144 1.00 0.00 H new ATOM 673 N THR A 45 -1.917 3.582 -7.130 1.00 0.00 N ATOM 674 CA THR A 45 -1.020 4.543 -7.822 1.00 0.00 C ATOM 675 C THR A 45 0.243 4.693 -6.982 1.00 0.00 C ATOM 676 O THR A 45 0.179 4.863 -5.779 1.00 0.00 O ATOM 677 CB THR A 45 -1.780 5.869 -7.906 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.616 6.025 -6.765 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.633 5.890 -9.176 1.00 0.00 C ATOM 0 H THR A 45 -1.819 3.566 -6.115 1.00 0.00 H new ATOM 0 HA THR A 45 -0.738 4.213 -8.822 1.00 0.00 H new ATOM 0 HB THR A 45 -1.064 6.690 -7.935 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.097 6.876 -6.826 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.174 6.834 -9.235 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.989 5.785 -10.049 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.345 5.065 -9.150 1.00 0.00 H new ATOM 687 N TYR A 46 1.383 4.599 -7.599 1.00 0.00 N ATOM 688 CA TYR A 46 2.659 4.699 -6.836 1.00 0.00 C ATOM 689 C TYR A 46 3.316 6.066 -7.074 1.00 0.00 C ATOM 690 O TYR A 46 3.456 6.512 -8.197 1.00 0.00 O ATOM 691 CB TYR A 46 3.509 3.541 -7.393 1.00 0.00 C ATOM 692 CG TYR A 46 4.962 3.661 -6.975 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.398 3.112 -5.762 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.872 4.311 -7.816 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.743 3.214 -5.392 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.218 4.411 -7.447 1.00 0.00 C ATOM 697 CZ TYR A 46 7.654 3.863 -6.236 1.00 0.00 C ATOM 698 OH TYR A 46 8.982 3.961 -5.876 1.00 0.00 O ATOM 0 H TYR A 46 1.490 4.457 -8.603 1.00 0.00 H new ATOM 0 HA TYR A 46 2.530 4.624 -5.756 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.106 2.591 -7.041 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.443 3.531 -8.481 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.696 2.610 -5.113 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.535 4.736 -8.750 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.079 2.793 -4.456 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.920 4.911 -8.097 1.00 0.00 H new ATOM 0 HH TYR A 46 9.476 4.440 -6.574 1.00 0.00 H new ATOM 708 N ASP A 47 3.724 6.723 -6.018 1.00 0.00 N ATOM 709 CA ASP A 47 4.382 8.054 -6.162 1.00 0.00 C ATOM 710 C ASP A 47 5.883 7.923 -5.891 1.00 0.00 C ATOM 711 O ASP A 47 6.294 7.532 -4.814 1.00 0.00 O ATOM 712 CB ASP A 47 3.721 8.941 -5.106 1.00 0.00 C ATOM 713 CG ASP A 47 2.381 9.455 -5.635 1.00 0.00 C ATOM 714 OD1 ASP A 47 2.295 9.709 -6.825 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.464 9.588 -4.841 1.00 0.00 O ATOM 0 H ASP A 47 3.628 6.392 -5.058 1.00 0.00 H new ATOM 0 HA ASP A 47 4.271 8.468 -7.164 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.568 8.377 -4.186 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.373 9.780 -4.861 1.00 0.00 H new ATOM 720 N ASP A 48 6.699 8.241 -6.863 1.00 0.00 N ATOM 721 CA ASP A 48 8.179 8.133 -6.673 1.00 0.00 C ATOM 722 C ASP A 48 8.692 9.255 -5.763 1.00 0.00 C ATOM 723 O ASP A 48 9.753 9.147 -5.177 1.00 0.00 O ATOM 724 CB ASP A 48 8.774 8.269 -8.075 1.00 0.00 C ATOM 725 CG ASP A 48 10.078 7.473 -8.156 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.004 6.273 -8.363 1.00 0.00 O ATOM 727 OD2 ASP A 48 11.127 8.077 -8.007 1.00 0.00 O ATOM 0 H ASP A 48 6.405 8.571 -7.782 1.00 0.00 H new ATOM 0 HA ASP A 48 8.459 7.192 -6.199 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.066 7.904 -8.819 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.962 9.319 -8.302 1.00 0.00 H new ATOM 732 N ALA A 49 7.953 10.335 -5.642 1.00 0.00 N ATOM 733 CA ALA A 49 8.399 11.469 -4.773 1.00 0.00 C ATOM 734 C ALA A 49 8.743 10.972 -3.362 1.00 0.00 C ATOM 735 O ALA A 49 9.687 11.432 -2.747 1.00 0.00 O ATOM 736 CB ALA A 49 7.211 12.432 -4.724 1.00 0.00 C ATOM 0 H ALA A 49 7.058 10.478 -6.110 1.00 0.00 H new ATOM 0 HA ALA A 49 9.297 11.947 -5.164 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.464 13.291 -4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.975 12.771 -5.733 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.346 11.921 -4.301 1.00 0.00 H new ATOM 742 N THR A 50 7.984 10.036 -2.853 1.00 0.00 N ATOM 743 CA THR A 50 8.262 9.503 -1.485 1.00 0.00 C ATOM 744 C THR A 50 7.895 8.015 -1.393 1.00 0.00 C ATOM 745 O THR A 50 7.752 7.475 -0.313 1.00 0.00 O ATOM 746 CB THR A 50 7.375 10.330 -0.552 1.00 0.00 C ATOM 747 OG1 THR A 50 6.016 10.179 -0.938 1.00 0.00 O ATOM 748 CG2 THR A 50 7.771 11.804 -0.641 1.00 0.00 C ATOM 0 H THR A 50 7.183 9.617 -3.326 1.00 0.00 H new ATOM 0 HA THR A 50 9.318 9.579 -1.227 1.00 0.00 H new ATOM 0 HB THR A 50 7.504 9.984 0.473 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.446 10.707 -0.341 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.138 12.392 0.024 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.814 11.919 -0.345 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.644 12.154 -1.666 1.00 0.00 H new ATOM 756 N LYS A 51 7.742 7.343 -2.516 1.00 0.00 N ATOM 757 CA LYS A 51 7.384 5.884 -2.495 1.00 0.00 C ATOM 758 C LYS A 51 6.167 5.637 -1.593 1.00 0.00 C ATOM 759 O LYS A 51 6.302 5.456 -0.397 1.00 0.00 O ATOM 760 CB LYS A 51 8.623 5.171 -1.934 1.00 0.00 C ATOM 761 CG LYS A 51 9.221 4.250 -3.003 1.00 0.00 C ATOM 762 CD LYS A 51 10.361 4.973 -3.727 1.00 0.00 C ATOM 763 CE LYS A 51 11.500 5.257 -2.743 1.00 0.00 C ATOM 764 NZ LYS A 51 12.739 5.229 -3.570 1.00 0.00 N ATOM 0 H LYS A 51 7.850 7.744 -3.447 1.00 0.00 H new ATOM 0 HA LYS A 51 7.118 5.519 -3.487 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.364 5.905 -1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.352 4.591 -1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.592 3.335 -2.542 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.451 3.958 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.725 4.362 -4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.998 5.906 -4.157 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.371 6.225 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.536 4.507 -1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.564 5.416 -2.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.839 4.294 -4.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.680 5.958 -4.309 1.00 0.00 H new ATOM 778 N THR A 52 4.984 5.633 -2.156 1.00 0.00 N ATOM 779 CA THR A 52 3.766 5.405 -1.323 1.00 0.00 C ATOM 780 C THR A 52 2.623 4.831 -2.169 1.00 0.00 C ATOM 781 O THR A 52 2.007 5.534 -2.948 1.00 0.00 O ATOM 782 CB THR A 52 3.396 6.793 -0.788 1.00 0.00 C ATOM 783 OG1 THR A 52 4.482 7.308 -0.031 1.00 0.00 O ATOM 784 CG2 THR A 52 2.153 6.700 0.101 1.00 0.00 C ATOM 0 H THR A 52 4.811 5.777 -3.151 1.00 0.00 H new ATOM 0 HA THR A 52 3.946 4.686 -0.524 1.00 0.00 H new ATOM 0 HB THR A 52 3.183 7.455 -1.627 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.089 6.577 0.209 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.899 7.691 0.476 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.319 6.307 -0.480 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.355 6.035 0.941 1.00 0.00 H new ATOM 792 N PHE A 53 2.322 3.565 -2.002 1.00 0.00 N ATOM 793 CA PHE A 53 1.197 2.950 -2.776 1.00 0.00 C ATOM 794 C PHE A 53 -0.107 3.659 -2.407 1.00 0.00 C ATOM 795 O PHE A 53 -0.402 3.845 -1.240 1.00 0.00 O ATOM 796 CB PHE A 53 1.146 1.486 -2.333 1.00 0.00 C ATOM 797 CG PHE A 53 2.320 0.734 -2.905 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.528 0.685 -2.201 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.198 0.081 -4.135 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.617 -0.018 -2.728 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.286 -0.624 -4.665 1.00 0.00 C ATOM 802 CZ PHE A 53 4.497 -0.673 -3.961 1.00 0.00 C ATOM 0 H PHE A 53 2.806 2.932 -1.365 1.00 0.00 H new ATOM 0 HA PHE A 53 1.336 3.035 -3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.160 1.426 -1.245 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.214 1.029 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.620 1.190 -1.251 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.265 0.120 -4.677 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.550 -0.056 -2.185 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.192 -1.129 -5.615 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.337 -1.215 -4.369 1.00 0.00 H new ATOM 812 N THR A 54 -0.875 4.084 -3.378 1.00 0.00 N ATOM 813 CA THR A 54 -2.143 4.810 -3.046 1.00 0.00 C ATOM 814 C THR A 54 -3.384 4.143 -3.665 1.00 0.00 C ATOM 815 O THR A 54 -3.628 4.248 -4.852 1.00 0.00 O ATOM 816 CB THR A 54 -1.940 6.214 -3.624 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.770 6.789 -3.059 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.149 7.097 -3.300 1.00 0.00 C ATOM 0 H THR A 54 -0.685 3.963 -4.373 1.00 0.00 H new ATOM 0 HA THR A 54 -2.328 4.812 -1.972 1.00 0.00 H new ATOM 0 HB THR A 54 -1.832 6.143 -4.706 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.636 7.687 -3.428 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.994 8.093 -3.716 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.047 6.658 -3.735 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.267 7.169 -2.219 1.00 0.00 H new ATOM 826 N VAL A 55 -4.193 3.497 -2.852 1.00 0.00 N ATOM 827 CA VAL A 55 -5.442 2.872 -3.364 1.00 0.00 C ATOM 828 C VAL A 55 -6.653 3.633 -2.803 1.00 0.00 C ATOM 829 O VAL A 55 -6.526 4.423 -1.885 1.00 0.00 O ATOM 830 CB VAL A 55 -5.444 1.405 -2.890 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.582 1.326 -1.371 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.625 0.672 -3.532 1.00 0.00 C ATOM 0 H VAL A 55 -4.033 3.380 -1.851 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.496 2.911 -4.452 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.501 0.944 -3.183 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.581 0.281 -1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.746 1.845 -0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.518 1.795 -1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.632 -0.366 -3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.557 1.154 -3.236 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.528 0.706 -4.617 1.00 0.00 H new ATOM 842 N THR A 56 -7.813 3.393 -3.346 1.00 0.00 N ATOM 843 CA THR A 56 -9.040 4.090 -2.865 1.00 0.00 C ATOM 844 C THR A 56 -10.287 3.327 -3.330 1.00 0.00 C ATOM 845 O THR A 56 -10.590 3.284 -4.509 1.00 0.00 O ATOM 846 CB THR A 56 -8.976 5.467 -3.529 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.815 6.154 -3.083 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.220 6.293 -3.177 1.00 0.00 C ATOM 0 H THR A 56 -7.966 2.736 -4.111 1.00 0.00 H new ATOM 0 HA THR A 56 -9.093 4.157 -1.778 1.00 0.00 H new ATOM 0 HB THR A 56 -8.937 5.332 -4.610 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.773 7.036 -3.509 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.157 7.269 -3.658 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.112 5.774 -3.526 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.276 6.424 -2.096 1.00 0.00 H new ATOM 856 N GLU A 57 -11.009 2.733 -2.415 1.00 0.00 N ATOM 857 CA GLU A 57 -12.239 1.975 -2.802 1.00 0.00 C ATOM 858 C GLU A 57 -13.264 2.920 -3.435 1.00 0.00 C ATOM 859 O GLU A 57 -13.686 3.843 -2.759 1.00 0.00 O ATOM 860 CB GLU A 57 -12.784 1.393 -1.495 1.00 0.00 C ATOM 861 CG GLU A 57 -11.816 0.334 -0.966 1.00 0.00 C ATOM 862 CD GLU A 57 -12.479 -0.441 0.173 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.444 -1.139 -0.095 1.00 0.00 O ATOM 864 OE2 GLU A 57 -12.012 -0.324 1.294 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.606 2.705 -4.587 1.00 0.00 O ATOM 0 H GLU A 57 -10.801 2.739 -1.416 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.026 1.196 -3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.912 2.185 -0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.766 0.952 -1.663 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.533 -0.348 -1.768 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -10.900 0.808 -0.613 1.00 0.00 H new